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BDBM50639161

E3L064781
Internal ID: BDB064781
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064781/BDB064781.sdf
Basic Properties
Compound ID
E3L064781
Internal ID
BDB064781
Molecular formula
C39H34FN9O4
Molecular weight
711.758000
Exact mass
711.271779
XLogP
4.5640
TPSA
152.9200
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
53 / 8
Activity summary
IC50 unknown 5.80000000 nM
1 activity record(s) imported
InChIKey
POZQILOZTPZMDN-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NC5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C5)ccc34)n2)cn1
Aliases
BDBM50639161 (preferred) 4-[[4-fluoro-3-[3-[[4-[2-[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]ethoxy]quinolin-7-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50639161 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50639161 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639161 Open - 10.7270/Q2Z3248B PMID: 38477575
PubChem CID177376381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NC5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)C5)ccc34)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064781/BDB064781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064781/BDB064781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064781/BDB064781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064781/BDB064781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064781/BDB064781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639161 IC50 5.8 nM Very high DOI: 10.7270/Q2Z3248B
PMID: 38477575 		1